2,4,4-trimethylpent-1-ene

• ChemBase ID: 147868
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC(=C)CC(C)(C)C
• Canonical SMILES: CC(=C)CC(C)(C)C
• InChI: InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
• InChIKey: FXNDIJDIPNCZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethylpent-1-ene
• IUPAC Traditional name: 2,4,4-trimethyl-1-pentene
• Synonyms: α-Diisobutylene; Diisobutylene; 2,4,4-Trimethyl-1-pentene; 2,4,4-Trimethyl-1-pentene + 2,4,4-Trimethyl-2-pentene; Diisobutylene; α-二异丁烯; 双异丁烯; 2,4,4-三甲基-1-戊烯; 2,4,4-三甲基-1-戊烯 + 2,4,4-三甲基-2-戊烯; 二异丁烯

Database IDs

• CAS Number: 107-39-1; 25167-70-8
• EC Number: 203-486-4
• MDL Number: MFCD00008855
• Beilstein Number: 1098309
• PubChem SID: 24868041; 24863838; 162242050; 24900479
• PubChem CID: 7868

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2130086
• LogD (pH = 7.4): 3.2130086
• Log P: 3.2130086
• Molar Refractivity: 38.157 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -94°C
• Boiling Point: 101-102 °C(lit.); 101-102°C; 101-103 °C(lit.)
• Flash Point: 21.2 °F; 26.6 °F; -3 °C; -6 °C; -6°C(21°F)
• Auto Ignition Point: 736 °F
• Density: 0.708 g/mL at 25 °C(lit.); 0.715; 0.716 g/mL at 20 °C(lit.)
• Refractive Index: 1.4085; n20/D 1.408(lit.); n20/D 1.411
• Vapor Pressure: 83 mmHg ( 37.7 °C)
• Vapor Density: >3.8 (vs air)

Safety Information

• RTECS: SB2717300
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2050; UN2050
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-51/53-65; 11-51/53
• Safety Statements: 16-26-61-62; 2-9-16-29-33-61; 9-16-29-33-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 4.8 %
• GHS Hazard statements: H225-H304-H315-H319-H335-H411; H225-H411
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P261-P273-P301 + P310-P305 + P351 + P338-P331; P210-P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2050 3/PG 2

Product Information

• Purity: ≥90% (3 parts 2,4,4-trimethyl-1-pentene + 1 part 2,4,4-trimethyl-2-pentene, GC); 96%; 99%
• Grade: technical
• Linear Formula: (CH3)3CCH2C(CH3)=CH2; (CH3)3CCH2C(CH3)=CH2+(CH3)3CCH=C(CH3)2

DETAILS

Sigma Aldrich - T78409

Packaging
100 g in glass bottle

Sigma Aldrich - 443018

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 38180

Packaging
1 L in glass bottle